data: 5832 structures, 12 DFT jobs (part 2)

dft/3897/candidate.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_Li2Sc2CuSn2Rh
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.56054647
+_cell_length_b   4.56054647
+_cell_length_c   6.44202761
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Li2Sc2CuSn2Rh
+_chemical_formula_sum   'Li2 Sc2 Cu1 Sn2 Rh1'
+_cell_volume   133.98505305
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
+  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
+  Sc  Sc2  1  0.50000000  0.00000000  0.25708491  1.0
+  Sc  Sc3  1  0.00000000  0.50000000  0.74291509  1.0
+  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
+  Sn  Sn5  1  0.50000000  0.00000000  0.75735110  1.0
+  Sn  Sn6  1  0.00000000  0.50000000  0.24264890  1.0
+  Rh  Rh7  1  0.50000000  0.50000000  0.50000000  1.0

dft/3897/comp/agm001191620.cif

@@ -0,0 +1,28 @@
+# generated using pymatgen
+data_ScRh
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.22744769
+_cell_length_b   3.22744769
+_cell_length_c   3.22744769
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ScRh
+_chemical_formula_sum   'Sc1 Rh1'
+_cell_volume   33.61844612
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sc  Sc0  1  0.50000000  0.50000000  0.50000000  1
+  Rh  Rh1  1  0.00000000  0.00000000  0.00000000  1

dft/3897/comp/agm001335457.cif

@@ -0,0 +1,30 @@
+# generated using pymatgen
+data_LiScSnRh
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.58094344
+_cell_length_b   4.58094344
+_cell_length_c   4.58094343
+_cell_angle_alpha   60.00000000
+_cell_angle_beta   59.99999995
+_cell_angle_gamma   59.99999999
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiScSnRh
+_chemical_formula_sum   'Li1 Sc1 Sn1 Rh1'
+_cell_volume   67.97508983
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1
+  Rh  Rh1  1  0.75000000  0.75000000  0.75000000  1
+  Sn  Sn2  1  0.50000000  0.50000000  0.50000000  1
+  Li  Li3  1  0.25000000  0.25000000  0.25000000  1

dft/3897/comp/agm002157163.cif

@@ -0,0 +1,35 @@
+# generated using pymatgen
+data_Li7Sn2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.67432141
+_cell_length_b   4.67432141
+_cell_length_c   8.40506115
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   119.99999993
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Li7Sn2
+_chemical_formula_sum   'Li7 Sn2'
+_cell_volume   159.04083695
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sn  Sn0  1  0.66666667  0.33333333  0.76291269  1
+  Sn  Sn1  1  0.33333333  0.66666667  0.23708731  1
+  Li  Li2  1  0.00000000  0.00000000  0.00000000  1
+  Li  Li3  1  0.00000000  0.00000000  0.67629174  1
+  Li  Li4  1  0.00000000  0.00000000  0.32370826  1
+  Li  Li5  1  0.66666667  0.33333333  0.42227051  1
+  Li  Li6  1  0.33333333  0.66666667  0.57772949  1
+  Li  Li7  1  0.66666667  0.33333333  0.10313103  1
+  Li  Li8  1  0.33333333  0.66666667  0.89686897  1

dft/3897/comp/agm002238815.cif

@@ -0,0 +1,32 @@
+# generated using pymatgen
+data_ScCuSn
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.42054223
+_cell_length_b   4.42054223
+_cell_length_c   6.88084627
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   119.99999994
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ScCuSn
+_chemical_formula_sum   'Sc2 Cu2 Sn2'
+_cell_volume   116.44573176
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sc  Sc0  1  0.00000000  0.00000000  0.02888293  1
+  Sc  Sc1  1  0.00000000  0.00000000  0.52888293  1
+  Sn  Sn2  1  0.33333333  0.66666667  0.79752924  1
+  Sn  Sn3  1  0.66666667  0.33333333  0.29752924  1
+  Cu  Cu4  1  0.33333333  0.66666667  0.19868883  1
+  Cu  Cu5  1  0.66666667  0.33333333  0.69868883  1

dft/3897/competitors.json

@@ -0,0 +1,30 @@
+{
+ "formula": "Li2Sc2CuSn2Rh",
+ "nsites": 8,
+ "decomposition": [
+  {
+   "id": "agm001335457",
+   "formula": "LiScSnRh",
+   "frac": 0.3,
+   "nsites": 4
+  },
+  {
+   "id": "agm002238815",
+   "formula": "ScCuSn",
+   "frac": 0.375,
+   "nsites": 6
+  },
+  {
+   "id": "agm002157163",
+   "formula": "Li7Sn2",
+   "frac": 0.225,
+   "nsites": 9
+  },
+  {
+   "id": "agm001191620",
+   "formula": "ScRh",
+   "frac": 0.1,
+   "nsites": 2
+  }
+ ]
+}

dft/3897/job.json

@@ -0,0 +1,6 @@
+{
+ "name": "Scandostannite",
+ "formula": "Li2Sc2CuSn2Rh",
+ "e_hull": 0.011661619033366932,
+ "queued": 1794170867.2997077
+}

dft/3897/novelty.json

@@ -0,0 +1,20 @@
+{
+ "formula": "Li2Sc2CuSn2Rh",
+ "checked_at": "2026-11-08 20:44:53",
+ "databases": {},
+ "literature": [],
+ "errors": [],
+ "unavailable": [
+  "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+",
+  "nmd/nmd: HTTP 500",
+  "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)",
+  "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)",
+  "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s",
+  "omdb/omdb_production: HTTPConnectionPool(host='optimade.openmaterialsdb.se', port=80): Max retries exceeded with url: /v1/",
+  "anyterial/amdb: HTTPSConnectionPool(host='altermagnets.anyterial.se', port=443): Max retries exceeded with url: /opt",
+  "aflow/aflow: too many pages"
+ ],
+ "spellings_searched": 120,
+ "sources_checked": 29,
+ "verdict": "clean"
+}

dft/42/props/elastic/e0p.in

@@ -0,0 +1,71 @@
+&CONTROL
+   calculation      = 'relax'
+   nstep            = 60
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/42/props/elastic/tmp'
+   prefix           = 'p'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 40.0
+   ecutrho          = 320.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 4
+   nat              = 22
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+La 138.90547 La.GGA-PBE-paw-v1.0.UPF
+Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF
+Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
+Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf
+
+K_POINTS automatic
+6 5 1  0 0 0
+
+CELL_PARAMETERS angstrom
+4.08851850423000 0.00000000000000 0.00000000000000
+0.00000000000000 4.24925940800000 0.00000000000000
+0.00000000000000 0.00000000000000 25.38607389000000
+
+ATOMIC_POSITIONS angstrom
+La 2.0442592520 2.1246297042 12.6930369450  
+La 0.0000000000 0.0000000000 0.0000000000  
+Nd 2.0442592520 0.0000000000 9.0465206488  
+Nd 0.0000000000 2.1246297042 21.7395887088  
+Nd 0.0000000000 2.1246297042 3.6464851811  
+Nd 2.0442592520 0.0000000000 16.3395532411  
+Ge 2.0442592520 2.1246297042 1.2936634741  
+Ge 0.0000000000 0.0000000000 13.9867172987  
+Ge 0.0000000000 0.0000000000 11.3993565912  
+Ge 2.0442592520 2.1246297042 24.0924104159  
+Ge 2.0442592520 0.0000000000 5.0031336681  
+Ge 0.0000000000 2.1246297042 17.6962453231  
+Ge 0.0000000000 2.1246297042 7.6898285669  
+Ge 2.0442592520 0.0000000000 20.3829402219  
+Rh 2.0442592520 2.1246297042 6.3167042598  
+Rh 0.0000000000 0.0000000000 19.0098466881  
+Rh 0.0000000000 0.0000000000 6.3762272019  
+Rh 2.0442592520 2.1246297042 19.0693696301  
+Rh 2.0442592520 0.0000000000 2.5584997715  
+Rh 0.0000000000 2.1246297042 15.2516101935  
+Rh 0.0000000000 2.1246297042 10.1344636964  
+Rh 2.0442592520 0.0000000000 22.8275741185  
+

dft/42/props/elastic/e0p.out.gz

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+version https://git-lfs.github.com/spec/v1
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+size 37984

dft/42/props/electronic/dos.in

@@ -0,0 +1,6 @@
+&dos
+ prefix='p'
+ outdir='/opt/dft/jobs/42/props/electronic/tmp'
+ fildos='/opt/dft/jobs/42/props/electronic/dos.dat'
+ DeltaE=0.01
+/

dft/42/props/electronic/dos.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f9e08a0bac4370a4ccaae616ffcf1490dc5657b7be3db4a7aa625a392d094681
+size 873

dft/42/props/electronic/electronic.json

@@ -0,0 +1,10 @@
+{
+ "natoms": 22,
+ "magnetic": null,
+ "magnetism_note": "not tested (no Fe/Co/Ni/Mn/Cr; treated as non-magnetic)",
+ "fermi_eV": 15.041569268247196,
+ "metal": true,
+ "pbe_gap_eV": 0.0,
+ "dos_at_EF_states_eV_atom": 4.4072,
+ "hours": 12.32
+}

dft/42/props/electronic/nscf.in

@@ -0,0 +1,69 @@
+&CONTROL
+   calculation      = 'nscf'
+   tstress          = .false.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/42/props/electronic/tmp'
+   prefix           = 'p'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   nbnd             = 204
+   ecutwfc          = 40.0
+   ecutrho          = 320.0
+   occupations      = 'tetrahedra_opt'
+   ntyp             = 4
+   nat              = 22
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+La 138.90547 La.GGA-PBE-paw-v1.0.UPF
+Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF
+Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
+Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf
+
+K_POINTS automatic
+13 13 3  0 0 0
+
+CELL_PARAMETERS angstrom
+4.04803812300000 0.00000000000000 0.00000000000000
+0.00000000000000 4.24925940800000 0.00000000000000
+0.00000000000000 0.00000000000000 25.38607389000000
+
+ATOMIC_POSITIONS angstrom
+La 2.0240190614 2.1246297042 12.6930369450  
+La 0.0000000000 0.0000000000 0.0000000000  
+Nd 2.0240190614 0.0000000000 9.0465206488  
+Nd 0.0000000000 2.1246297042 21.7395887088  
+Nd 0.0000000000 2.1246297042 3.6464851811  
+Nd 2.0240190614 0.0000000000 16.3395532411  
+Ge 2.0240190614 2.1246297042 1.2936634741  
+Ge 0.0000000000 0.0000000000 13.9867172987  
+Ge 0.0000000000 0.0000000000 11.3993565912  
+Ge 2.0240190614 2.1246297042 24.0924104159  
+Ge 2.0240190614 0.0000000000 5.0031336681  
+Ge 0.0000000000 2.1246297042 17.6962453231  
+Ge 0.0000000000 2.1246297042 7.6898285669  
+Ge 2.0240190614 0.0000000000 20.3829402219  
+Rh 2.0240190614 2.1246297042 6.3167042598  
+Rh 0.0000000000 0.0000000000 19.0098466881  
+Rh 0.0000000000 0.0000000000 6.3762272019  
+Rh 2.0240190614 2.1246297042 19.0693696301  
+Rh 2.0240190614 0.0000000000 2.5584997715  
+Rh 0.0000000000 2.1246297042 15.2516101935  
+Rh 0.0000000000 2.1246297042 10.1344636964  
+Rh 2.0240190614 0.0000000000 22.8275741185  
+

dft/42/props/electronic/nscf.out.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1146a409fca89b110473544db9d7246db7ac1fd60098dcfe98da55d94798c0a4
+size 50864

dft/42/props/electronic/scf.in

@@ -0,0 +1,70 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/42/props/electronic/tmp'
+   prefix           = 'p'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 40.0
+   ecutrho          = 320.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 4
+   nat              = 22
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+La 138.90547 La.GGA-PBE-paw-v1.0.UPF
+Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF
+Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
+Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf
+
+K_POINTS automatic
+7 6 1  0 0 0
+
+CELL_PARAMETERS angstrom
+4.04803812300000 0.00000000000000 0.00000000000000
+0.00000000000000 4.24925940800000 0.00000000000000
+0.00000000000000 0.00000000000000 25.38607389000000
+
+ATOMIC_POSITIONS angstrom
+La 2.0240190614 2.1246297042 12.6930369450  
+La 0.0000000000 0.0000000000 0.0000000000  
+Nd 2.0240190614 0.0000000000 9.0465206488  
+Nd 0.0000000000 2.1246297042 21.7395887088  
+Nd 0.0000000000 2.1246297042 3.6464851811  
+Nd 2.0240190614 0.0000000000 16.3395532411  
+Ge 2.0240190614 2.1246297042 1.2936634741  
+Ge 0.0000000000 0.0000000000 13.9867172987  
+Ge 0.0000000000 0.0000000000 11.3993565912  
+Ge 2.0240190614 2.1246297042 24.0924104159  
+Ge 2.0240190614 0.0000000000 5.0031336681  
+Ge 0.0000000000 2.1246297042 17.6962453231  
+Ge 0.0000000000 2.1246297042 7.6898285669  
+Ge 2.0240190614 0.0000000000 20.3829402219  
+Rh 2.0240190614 2.1246297042 6.3167042598  
+Rh 0.0000000000 0.0000000000 19.0098466881  
+Rh 0.0000000000 0.0000000000 6.3762272019  
+Rh 2.0240190614 2.1246297042 19.0693696301  
+Rh 2.0240190614 0.0000000000 2.5584997715  
+Rh 0.0000000000 2.1246297042 15.2516101935  
+Rh 0.0000000000 2.1246297042 10.1344636964  
+Rh 2.0240190614 0.0000000000 22.8275741185  
+

dft/42/props/electronic/scf.out.gz

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+oid sha256:e6c3027e4034ed7150072efd93baaf39a4ca4fe8bb6a4100ef56426e57fced3d
+size 14860

dft/42/result.json

@@ -0,0 +1,13 @@
+{
+ "lab_id": 42,
+ "formula": "LaNd2(GeRh)4",
+ "name": "Germanorhodite",
+ "mace_e_hull": 0.001511962179201909,
+ "finished": 1794170693.0809813,
+ "vs": {
+  "Nd3(GeRh)4": 0.6667,
+  "La3(GeRh)4": 0.3333
+ },
+ "e_hull_dft": 0.0173,
+ "status": "pass"
+}

dft/42/runs/candidate/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -88594.01292931833,
+ "natoms": 22,
+ "e_per_atom": -4027.0005876962878,
+ "vol_per_atom": 19.848626652917947,
+ "vol_change_pct": -2.525278457386715,
+ "hours": 23.98
+}

dft/42/runs/candidate/relax.out.gz

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-oid sha256:9bfe96c3f48cfc904c04ac24086fbbc501df4ccdef4d4d92403bbcc7ded3e5e4
-size 95098
+oid sha256:59a1165b1075878cae918532f748e04fcaff86385c0b950786d5f6185aabef78
+size 109753

dft/42/runs/candidate/relaxed.cif

@@ -0,0 +1,47 @@
+data_image0
+_chemical_formula_structural       La2Nd4Ge8Rh8
+_chemical_formula_sum              "La2 Nd4 Ge8 Rh8"
+_cell_length_a       4.048038123
+_cell_length_b       4.249259408
+_cell_length_c       25.38607389
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  La  La1       1.0  0.49999999997529665  0.500000000047067  0.5  1.0000
+  La  La2       1.0  0.0  0.0  0.0  1.0000
+  Nd  Nd1       1.0  0.49999999997529665  0.0  0.3563576111847518  1.0000
+  Nd  Nd2       1.0  0.0  0.500000000047067  0.8563588368567535  1.0000
+  Nd  Nd3       1.0  0.0  0.500000000047067  0.14364116313930733  1.0000
+  Nd  Nd4       1.0  0.49999999997529665  0.0  0.643642388811309  1.0000
+  Ge  Ge1       1.0  0.49999999997529665  0.500000000047067  0.05095957254775011  1.0000
+  Ge  Ge2       1.0  0.0  0.0  0.550960237463486  1.0000
+  Ge  Ge3       1.0  0.0  0.0  0.44903976253257494  1.0000
+  Ge  Ge4       1.0  0.49999999997529665  0.500000000047067  0.9490404274522499  1.0000
+  Ge  Ge5       1.0  0.49999999997529665  0.0  0.19708182091405707  1.0000
+  Ge  Ge6       1.0  0.0  0.500000000047067  0.6970847638661782  1.0000
+  Ge  Ge7       1.0  0.0  0.500000000047067  0.3029152361338219  1.0000
+  Ge  Ge8       1.0  0.49999999997529665  0.0  0.802918179085943  1.0000
+  Rh  Rh1       1.0  0.49999999997529665  0.500000000047067  0.24882556819029253  1.0000
+  Rh  Rh2       1.0  0.0  0.0  0.7488297233542797  1.0000
+  Rh  Rh3       1.0  0.0  0.0  0.25117027664572045  1.0000
+  Rh  Rh4       1.0  0.49999999997529665  0.500000000047067  0.7511744318057683  1.0000
+  Rh  Rh5       1.0  0.49999999997529665  0.0  0.10078359428819894  1.0000
+  Rh  Rh6       1.0  0.0  0.500000000047067  0.6007864886703833  1.0000
+  Rh  Rh7       1.0  0.0  0.500000000047067  0.39921351132567745  1.0000
+  Rh  Rh8       1.0  0.49999999997529665  0.0  0.8992164057118011  1.0000

dft/42/runs/candidate/scf.in

@@ -0,0 +1,71 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/42/runs/candidate/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 40.0
+   ecutrho          = 320.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 4
+   nat              = 22
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+La 138.90547 La.GGA-PBE-paw-v1.0.UPF
+Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF
+Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
+Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf
+
+K_POINTS automatic
+7 6 1  0 0 0
+
+CELL_PARAMETERS angstrom
+4.04803812300000 0.00000000000000 0.00000000000000
+0.00000000000000 4.24925940800000 0.00000000000000
+0.00000000000000 0.00000000000000 25.38607389000000
+
+ATOMIC_POSITIONS angstrom
+La 2.0240190614 2.1246297042 12.6930369450  
+La 0.0000000000 0.0000000000 0.0000000000  
+Nd 2.0240190614 0.0000000000 9.0465206488  
+Nd 0.0000000000 2.1246297042 21.7395887088  
+Nd 0.0000000000 2.1246297042 3.6464851811  
+Nd 2.0240190614 0.0000000000 16.3395532411  
+Ge 2.0240190614 2.1246297042 1.2936634741  
+Ge 0.0000000000 0.0000000000 13.9867172987  
+Ge 0.0000000000 0.0000000000 11.3993565912  
+Ge 2.0240190614 2.1246297042 24.0924104159  
+Ge 2.0240190614 0.0000000000 5.0031336681  
+Ge 0.0000000000 2.1246297042 17.6962453231  
+Ge 0.0000000000 2.1246297042 7.6898285669  
+Ge 2.0240190614 0.0000000000 20.3829402219  
+Rh 2.0240190614 2.1246297042 6.3167042598  
+Rh 0.0000000000 0.0000000000 19.0098466881  
+Rh 0.0000000000 0.0000000000 6.3762272019  
+Rh 2.0240190614 2.1246297042 19.0693696301  
+Rh 2.0240190614 0.0000000000 2.5584997715  
+Rh 0.0000000000 2.1246297042 15.2516101935  
+Rh 0.0000000000 2.1246297042 10.1344636964  
+Rh 2.0240190614 0.0000000000 22.8275741185  
+

dft/42/runs/candidate/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fdf7233b04f015b904e2c5f92048d920cdcdb0415b6fb4663a6a2cb82a2d5491
+size 14903

dft/5426/candidate.cif

@@ -0,0 +1,44 @@
+# generated using pymatgen
+data_Cs2Hg3O4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.65535208
+_cell_length_b   6.82054596
+_cell_length_c   17.14852101
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cs2Hg3O4
+_chemical_formula_sum   'Cs4 Hg6 O8'
+_cell_volume   544.50057344
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Cs  Cs0  1  0.50000000  0.00000000  0.17746947  1.0
+  Cs  Cs1  1  0.00000000  0.50000000  0.67746947  1.0
+  Cs  Cs2  1  0.00000000  0.50000000  0.32253053  1.0
+  Cs  Cs3  1  0.50000000  0.00000000  0.82253053  1.0
+  Hg  Hg4  1  0.50000000  0.00000000  0.40235137  1.0
+  Hg  Hg5  1  0.00000000  0.50000000  0.90235137  1.0
+  Hg  Hg6  1  0.00000000  0.50000000  0.09764863  1.0
+  Hg  Hg7  1  0.50000000  0.00000000  0.59764863  1.0
+  Hg  Hg8  1  0.50000000  0.50000000  0.50000000  1.0
+  Hg  Hg9  1  0.00000000  0.00000000  0.00000000  1.0
+  O  O10  1  0.50000000  0.29256183  0.60530879  1.0
+  O  O11  1  0.50000000  0.70743817  0.60530879  1.0
+  O  O12  1  0.00000000  0.20743817  0.10530879  1.0
+  O  O13  1  0.00000000  0.79256183  0.10530879  1.0
+  O  O14  1  0.00000000  0.79256183  0.89469121  1.0
+  O  O15  1  0.00000000  0.20743817  0.89469121  1.0
+  O  O16  1  0.50000000  0.70743817  0.39469121  1.0
+  O  O17  1  0.50000000  0.29256183  0.39469121  1.0

dft/5426/comp/agm003194531.cif

@@ -0,0 +1,31 @@
+# generated using pymatgen
+data_Cs2HgO2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.98447061
+_cell_length_b   7.98447060
+_cell_length_c   7.98447061
+_cell_angle_alpha   147.00095395
+_cell_angle_beta   147.00095399
+_cell_angle_gamma   47.36243048
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cs2HgO2
+_chemical_formula_sum   'Cs2 Hg1 O2'
+_cell_volume   150.40265962
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Cs  Cs0  1  0.66392385  0.66392385  1.00000000  1
+  Cs  Cs1  1  0.33607615  0.33607615  0.00000000  1
+  Hg  Hg2  1  0.00000000  0.00000000  0.00000000  1
+  O  O3  1  0.86296847  0.86296847  -0.00000000  1
+  O  O4  1  0.13703153  0.13703153  1.00000000  1

dft/5426/comp/agm003263607.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_HgO
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.73200580
+_cell_length_b   5.77964919
+_cell_length_c   6.74376247
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   HgO
+_chemical_formula_sum   'Hg4 O4'
+_cell_volume   145.46082747
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Hg  Hg0  1  0.74285450  0.75000000  0.61541905  1
+  Hg  Hg1  1  0.24285450  0.25000000  0.88458095  1
+  Hg  Hg2  1  0.25714550  0.25000000  0.38458095  1
+  Hg  Hg3  1  0.75714550  0.75000000  0.11541905  1
+  O  O4  1  0.06948173  0.75000000  0.86236117  1
+  O  O5  1  0.56948173  0.25000000  0.63763883  1
+  O  O6  1  0.93051827  0.25000000  0.13763883  1
+  O  O7  1  0.43051827  0.75000000  0.36236117  1

dft/5426/competitors.json

@@ -0,0 +1,18 @@
+{
+ "formula": "Cs2Hg3O4",
+ "nsites": 18,
+ "decomposition": [
+  {
+   "id": "agm003194531",
+   "formula": "Cs2HgO2",
+   "frac": 0.5556,
+   "nsites": 5
+  },
+  {
+   "id": "agm003263607",
+   "formula": "HgO",
+   "frac": 0.4444,
+   "nsites": 8
+  }
+ ]
+}

dft/5426/job.json

@@ -0,0 +1,6 @@
+{
+ "name": "Mercuroxite",
+ "formula": "Cs2Hg3O4",
+ "e_hull": 0.015780074314688974,
+ "queued": 1794170909.2092724
+}

dft/5426/novelty.json

@@ -0,0 +1,17 @@
+{
+ "formula": "Cs2Hg3O4",
+ "checked_at": "2026-11-08 20:47:47",
+ "databases": {},
+ "literature": [],
+ "errors": [],
+ "unavailable": [
+  "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+",
+  "aflow/aflow: too many pages",
+  "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)",
+  "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)",
+  "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s"
+ ],
+ "spellings_searched": 6,
+ "sources_checked": 32,
+ "verdict": "clean"
+}

dft_results.csv

@@ -1,11 +1,13 @@
 lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phonon_stable,prior_reports,finished,note
-42,LaNd2(GeRh)4,queued,,,,,,,,
+42,LaNd2(GeRh)4,pass,0.0173,"{""Nd3(GeRh)4"": 0.6667, ""La3(GeRh)4"": 0.3333}",,,,,2026-11-08T20:44:53Z,
 511,TbPr4Te5,withdrawn,,,,,,Alexandria PBE:agm003653003; nmd/nmd:Urw0sfCTuOAlCT1XYDA71eGoXVex|cE83Tcq8nFHhpkC3JdTaQt5kAjFx|e6VNa3HJ5qiGwqFRC80Nb8oxRBUn|jAVfwjYU9g0k0RAp1JlBaZ9K4h09,,"already reported: Alexandria PBE agm003653003 + NOMAD (4); held 2026-11-03 mid-run, cached runs in jobs/.held-511"
 974,NaLaTe2,withdrawn,,,,,,Alexandria PBEsol:agm002166439|agm002347294; Alexandria PBE:agm001216710|agm001812197|agm002166439|agm002166440|agm002347294|agm002774289|agm002774290|agm002866446|agm005115025|agm013153765; mcloudarchive/ed-g2:agm002166439,,"already reported: Alexandria PBE (10), PBEsol (2), Materials Cloud archive (1); held 2026-11-03, see priorart/974.json"
 1501,Mg3Ni3GeP2,fail,0.1004,"{""Mg3P2"": 0.2941, ""Mg4Ni7Ge6"": 0.2222, ""NiGe"": 0.0654, ""MgNi2P"": 0.4183}",,,,nmd/nmd:Lc9GSCRqe_yM8PONaKlLa_uY1StJ|g4CugaivJ-hBTV0BLZL18DsBSTCj,2026-10-29T07:29:09Z,
 1856,SrCaCdP2,pass,-0.024,"{""Ca2CdP2"": 0.5, ""Sr2CdP2"": 0.5}",1.122,False,True,GNoME (odbx):cfec01a8d3; nmd/nmd:2Vo6hB3CWU9BNbDGx6ZiKt4-wmZH|2X5WV-D0qwbr3bcRVuQbqB0sb5KP|3F0ChFNJKB79CaZP4xfU1lmSuuA4|6VpbtPpxpvcpXoqWcmfvfLbUx98t|9MiuFBYdOH-XhkdFfWXwXpfCj98y|L1nEaaJjv6-ubW7p-K7A-6Y9tmsL|L6dQtSKikGzKCAlJ66c3TcVK0aoC|MU0ymOMxgwpDhHuESOCPBGhUfOWL|OhVybd7eC0GgRNOyne2ShuKx48Ks|Pth2_FQv-BGPOJEmINzZV7fF6Xcs|Qa_YAmWNr3N5yzojx0I_yEe9Fdvc|Qj0_ufwQ8mM8IGxH7ouMue6CXJSK|SagbKAdWGkxvMbM94V-R9vhpKEeV|ZUwszhClYlTmTI6DJWaOQT6ik3UU|jRQnkvf84gTCtarmq7eIK4-C35um|ldt3kEyhBq8Z9LDjDw9nXAmZbh06|mx4boEP7NkjuW12UhQ6GNnT7EEnp|oE7UmXZv8siABxk2tI3nhSrX42FB|u3CH4VtjtUDQyG1HaPYKlfmOGLii; OQMD:5875226|5879242,2026-10-29T14:26:16Z,re-checked vs beta-Ca2CdP2 (CCDC 2054635): beta is +7.6 meV/atom vs alpha; hull uses the lower form
 2087,Ac4PrTe5,withdrawn,,,,,,Alexandria PBE:agm003652990|agm006101667|agm058583557; OQMD:6194574,,no SSSP pseudopotential for Ac (crash-looped run_dft 2026-11-03); moved to jobs/.held-2087
 2322,Rb2CdCuF6,withdrawn,,,,,,Alexandria PBE:agm004484548; nmd/nmd:R66wB7kxsaJ22uMKSLs_amVbMhtZ; OQMD:5928887,,"already reported: Alexandria PBE (1), OQMD (1), NOMAD (1); held 2026-11-03, see priorart/2322.json"
-2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",0.0,True,,,2026-11-01T22:38:42Z,
+2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",0.0,True,True,,2026-11-01T22:38:42Z,
 3896,Rb2B4Pt3,fail,0.2063,"{""RbBPt"": 0.6667, ""BPt2"": 0.1667, ""B"": 0.1667}",,,,,2026-10-28T18:51:29Z,"stopped by hand at vc-relax step 48 (forces 0.006 Ry/bohr, energy falling <0.0001 eV/atom/step); coarse-k energy, no final scf; 8x the 0.025 pass margin"
+3897,Li2Sc2CuSn2Rh,queued,,,,,,,,
 4665,KTlAgCl3,withdrawn,,,,,,Alexandria PBE:agm005026840; nmd/nmd:RwiHcKfUTBNE_JdvaKRBR75M_QH4|VGtU-RtoJB-3yf3PPSXgme9MdsAO|ZINukU2EdbjyliSyHzLxV5RWLrUL|jXVPbCVeYg0ZYR9dfXPHRjo041CU,,"already reported: Alexandria PBE (1), NOMAD (4); held 2026-11-03 before start, see priorart/4665.json"
+5426,Cs2Hg3O4,queued,,,,,,,,

stats.json

@@ -1,35 +1,35 @@
 {
- "built": "2026-11-08",
- "structures": 5823,
- "catalogued": 888,
+ "built": "2026-11-09",
+ "structures": 5832,
+ "catalogued": 894,
  "ml_verdicts": {
   "borderline": 776,
   "falls apart": 183,
-  "plausible": 1304,
-  "rock solid": 1458,
-  "unstable": 2102
+  "plausible": 1307,
+  "rock solid": 1462,
+  "unstable": 2104
  },
  "novelty": {
-  "skipped": 3061,
+  "skipped": 3063,
   "known": 977,
-  "new composition": 888,
-  "known composition": 892,
+  "new composition": 894,
+  "known composition": 893,
   "rediscovered": 5
  },
- "ml_hull_done": 594,
+ "ml_hull_done": 620,
  "ml_hull_at_or_below_0": 1,
- "dft_jobs": 10,
- "dft_pass": 2,
+ "dft_jobs": 12,
+ "dft_pass": 3,
  "dft_fail": 2,
  "by_prompt_mode": {
   "surprise (before 11-01)": {
    "structures": 1681,
    "new": 101,
-   "dft_pass": 2,
+   "dft_pass": 3,
    "known_skipped": 0,
-   "hull_checked": 63,
+   "hull_checked": 66,
    "median_e_hull": 0.117,
-   "within_0_05": 10
+   "within_0_05": 11
   },
   "human": {
    "structures": 10,
@@ -45,39 +45,39 @@
    "new": 696,
    "dft_pass": 0,
    "known_skipped": 0,
-   "hull_checked": 477,
-   "median_e_hull": 0.393,
+   "hull_checked": 486,
+   "median_e_hull": 0.39,
    "within_0_05": 0
   },
   "surprise": {
-   "structures": 61,
-   "new": 7,
+   "structures": 62,
+   "new": 8,
    "dft_pass": 0,
-   "known_skipped": 141,
-   "hull_checked": 1,
-   "median_e_hull": 0.052,
+   "known_skipped": 148,
+   "hull_checked": 2,
+   "median_e_hull": 0.158,
    "within_0_05": 0
   },
   "random": {
-   "structures": 76,
-   "new": 20,
+   "structures": 78,
+   "new": 21,
    "dft_pass": 0,
-   "known_skipped": 84,
-   "hull_checked": 8,
-   "median_e_hull": 0.409,
+   "known_skipped": 93,
+   "hull_checked": 12,
+   "median_e_hull": 0.407,
    "within_0_05": 0
   },
   "substitution": {
-   "structures": 256,
-   "new": 64,
+   "structures": 261,
+   "new": 68,
    "dft_pass": 0,
-   "known_skipped": 185,
-   "hull_checked": 45,
-   "median_e_hull": 0.211,
+   "known_skipped": 195,
+   "hull_checked": 54,
+   "median_e_hull": 0.216,
    "within_0_05": 1
   },
   "control": {
-   "structures": 26,
+   "structures": 27,
    "new": 0,
    "dft_pass": 0,
    "known_skipped": 0,

structures.csv

@@ -40,7 +40,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 39,2026-09-23T01:04:28Z,autopilot,RbP2,P6/mmm,3,plausible,-0.1852,known,False,,,,
 40,2026-09-23T01:05:03Z,autopilot,Be2BiWS3,P1,7,plausible,-0.3211,new composition,True,pending,,,
 41,2026-09-23T01:05:46Z,autopilot,Ba2Cr2S3,Pmm2,7,rock solid,-0.8632,new composition,True,done,0.7792,,
-42,2026-09-23T01:06:25Z,autopilot,LaNd2(GeRh)4,Immm,22,rock solid,-0.9269,new composition,True,done,0.0015,queued,
+42,2026-09-23T01:06:25Z,autopilot,LaNd2(GeRh)4,Immm,22,rock solid,-0.9269,new composition,True,done,0.0015,pass,0.0173
 43,2026-09-23T01:06:56Z,autopilot,La5NdSm4,C2/m,20,borderline,-0.0037,skipped,False,,,,
 44,2026-09-23T01:07:22Z,autopilot,K2CuAs5,P4/mmm,8,borderline,0.039,skipped,False,,,,
 45,2026-09-23T01:07:55Z,autopilot,Ba3(Al2In)2,C2/m,18,plausible,-0.273,new composition,True,pending,,,
@@ -735,7 +735,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 734,2026-09-23T14:20:11Z,autopilot,B5W2,Immm,14,falls apart,-0.487,skipped,False,,,,
 735,2026-09-23T14:20:55Z,autopilot,Ta3Co3O5,P-62m,11,plausible,-0.3333,new composition,True,done,1.6863,,
 736,2026-09-23T14:21:22Z,autopilot,CrSb2,P4/mmm,3,unstable,0.3343,skipped,False,,,,
-737,2026-09-23T14:21:53Z,autopilot,Sr6AgPd5,Immm,24,rock solid,-0.5081,new composition,True,pending,,,
+737,2026-09-23T14:21:53Z,autopilot,Sr6AgPd5,Immm,24,rock solid,-0.5081,new composition,True,done,0.0572,,
 738,2026-09-23T14:22:39Z,autopilot,Ta2(SnB)3,Cmmm,16,unstable,0.1812,skipped,False,,,,
 739,2026-09-23T14:23:10Z,autopilot,MgV2InSb5,P4/mmm,9,unstable,0.2073,skipped,False,,,,
 740,2026-09-23T14:23:40Z,autopilot,La4Tl2InHg,R-3m,24,plausible,-0.4814,known,False,,,,
@@ -1769,7 +1769,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 1768,2026-09-25T04:29:52Z,autopilot,Y2Cr3GeB5,P-6m2,11,rock solid,-0.5086,new composition,True,done,0.5772,,
 1769,2026-09-25T04:40:02Z,autopilot,ZrMnVSi,P4mm,4,plausible,-0.3225,known composition,False,,,,
 1770,2026-09-25T04:50:18Z,autopilot,BaZnTe2,Cm,8,rock solid,-0.84,known composition,False,,,,
-1771,2026-09-25T05:00:27Z,autopilot,Ta3MnSi2,P-4m2,6,plausible,-0.4764,new composition,True,pending,,,
+1771,2026-09-25T05:00:27Z,autopilot,Ta3MnSi2,P-4m2,6,plausible,-0.4764,new composition,True,done,0.1142,,
 1772,2026-09-25T05:10:41Z,autopilot,Sc3(PdSe2)2,P-3m1,9,rock solid,-1.2984,new composition,True,done,0.1834,,
 1773,2026-09-25T05:20:54Z,autopilot,Y4TlPb,P2_1/m,12,plausible,-0.3571,known composition,False,,,,
 1774,2026-09-25T05:31:05Z,autopilot,Na2Ti2Br,I4/mmm,10,unstable,2.0936,skipped,False,,,,
@@ -2573,7 +2573,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 2572,2026-10-03T03:58:11Z,autopilot,W3Br5,P6_3/mcm,16,unstable,5.6246,skipped,False,,,,
 2573,2026-10-03T04:08:43Z,autopilot,SrIn3Ni2,R-3m,36,borderline,-0.0238,skipped,False,,,,
 2574,2026-10-03T04:18:49Z,autopilot,ZnAs4,Im-3m,10,unstable,0.3724,skipped,False,,,,
-2575,2026-10-03T04:29:11Z,autopilot,ZrAlHAu2,P2_1/m,10,plausible,-0.4535,new composition,True,pending,,,
+2575,2026-10-03T04:29:11Z,autopilot,ZrAlHAu2,P2_1/m,10,plausible,-0.4535,new composition,True,done,0.0713,,
 2576,2026-10-03T04:39:18Z,autopilot,LiZnGa,P6_3/mmc,6,plausible,-0.1642,known composition,False,,,,
 2577,2026-10-03T04:49:32Z,autopilot,Ti2In3S2,P-3m1,7,rock solid,-0.7917,new composition,True,done,0.2157,,
 2578,2026-10-03T04:59:40Z,autopilot,KY2Cd,F-43m,16,unstable,0.3894,skipped,False,,,,
@@ -2858,7 +2858,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 2857,2026-10-06T03:08:06Z,autopilot,ZnSb2,Pmmm,3,unstable,0.2407,skipped,False,,,,
 2858,2026-10-06T03:18:17Z,autopilot,Rb3Cl4,I4/mmm,14,rock solid,-1.6815,known composition,False,,,,
 2859,2026-10-06T03:28:36Z,autopilot,LiPm2HoTe5,Cmc2_1,36,rock solid,-1.3329,known,False,,,,
-2860,2026-10-06T03:39:19Z,autopilot,LaGaP5,P-1,14,rock solid,-0.5513,new composition,True,pending,,,
+2860,2026-10-06T03:39:19Z,autopilot,LaGaP5,P-1,14,rock solid,-0.5513,new composition,True,done,0.1672,,
 2861,2026-10-06T03:49:25Z,autopilot,TiCo,P-6m2,2,borderline,-0.0637,skipped,False,,,,
 2862,2026-10-06T03:59:33Z,autopilot,SrBi,P-6m2,2,rock solid,-0.6205,known,False,,,,
 2863,2026-10-06T04:09:38Z,autopilot,Cu,P-3m1,2,unstable,0.4343,skipped,False,,,,
@@ -2927,7 +2927,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 2926,2026-10-06T21:38:43Z,autopilot,Ac6Co2AgBr3,C2/m,24,unstable,1.0488,skipped,False,,,,
 2927,2026-10-06T21:48:57Z,autopilot,PbSe,P2_1/m,4,plausible,-0.4153,known composition,False,,,,
 2928,2026-10-06T21:59:10Z,autopilot,Ge2Sb5,P31m,7,unstable,0.3501,skipped,False,,,,
-2929,2026-10-06T22:09:22Z,autopilot,La5Tl2Ru2Pt,P4/mbm,20,rock solid,-0.5027,new composition,True,pending,,,
+2929,2026-10-06T22:09:22Z,autopilot,La5Tl2Ru2Pt,P4/mbm,20,rock solid,-0.5027,new composition,True,done,0.047,,
 2930,2026-10-06T22:29:46Z,autopilot,Be,Im-3m,2,unstable,0.0856,skipped,False,,,,
 2931,2026-10-06T22:40:09Z,autopilot,Y3(GaO)2,C2/m,14,rock solid,-1.9901,known composition,False,,,,
 2932,2026-10-06T22:50:17Z,autopilot,TbHoErIn,Pmmm,4,plausible,-0.2765,known,False,,,,
@@ -3246,7 +3246,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 3245,2026-10-10T03:34:15Z,autopilot,Al3I2,Immm,10,borderline,-0.0595,skipped,False,,,,
 3246,2026-10-10T03:44:44Z,autopilot,Ni(WI)3,Cm,14,unstable,0.586,skipped,False,,,,
 3247,2026-10-10T03:55:37Z,autopilot,K2La3Pd3O4,P2/m,12,rock solid,-1.7073,new composition,True,done,0.4129,,
-3248,2026-10-10T04:05:55Z,autopilot,K3Te5W,P6_3/mcm,18,rock solid,-0.5523,new composition,True,pending,,,
+3248,2026-10-10T04:05:55Z,autopilot,K3Te5W,P6_3/mcm,18,rock solid,-0.5523,new composition,True,done,0.0828,,
 3249,2026-10-10T04:16:04Z,autopilot,CeN,P-6m2,2,rock solid,-1.1657,known,False,,,,
 3250,2026-10-10T04:26:12Z,autopilot,CdO,P4/mmm,2,rock solid,-0.8546,known,False,,,,
 3251,2026-10-10T04:36:34Z,autopilot,Cs2MgCuBr6,I4/mmm,20,unstable,3.1125,skipped,False,,,,
@@ -3894,8 +3894,8 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 3893,2026-10-16T17:31:00Z,autopilot,ZrAs,Pm-3m,2,rock solid,-0.8186,known,False,,,,
 3894,2026-10-16T17:41:40Z,autopilot,K4Ac3BiO8,R-3m,48,rock solid,-2.3958,known,False,,,,
 3895,2026-10-16T17:52:00Z,autopilot,Al2Co2O,P4/mmm,5,unstable,0.4055,skipped,False,,,,
-3896,2026-10-16T18:03:22Z,autopilot,Rb2B4Pt3,P-1,18,rock solid,-0.5675,new composition,True,pending,,fail,0.2063
-3897,2026-10-16T18:13:35Z,autopilot,Li2Sc2CuSn2Rh,P-4m2,8,rock solid,-0.6201,new composition,True,done,0.0117,,
+3896,2026-10-16T18:03:22Z,autopilot,Rb2B4Pt3,P-1,18,rock solid,-0.5675,new composition,True,done,0.069,fail,0.2063
+3897,2026-10-16T18:13:35Z,autopilot,Li2Sc2CuSn2Rh,P-4m2,8,rock solid,-0.6201,new composition,True,done,0.0117,queued,
 3898,2026-10-16T18:23:47Z,autopilot,Zr2BiN,P3m1,4,rock solid,-0.8846,known composition,False,,,,
 3899,2026-10-16T18:54:56Z,autopilot,Mn3(AlSi2)2,P2_1/c,18,plausible,-0.2467,new composition,True,pending,,,
 3900,2026-10-16T19:05:04Z,autopilot,LaPmZnRh,F-43m,16,plausible,-0.4974,known,False,,,,
@@ -5044,7 +5044,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5043,2026-10-28T17:11:32Z,autopilot,AcPrSm5,Immm,14,unstable,1.1396,skipped,False,,,,
 5044,2026-10-28T17:21:42Z,autopilot,MnO,P4/mmm,2,rock solid,-0.6802,known,False,,,,
 5045,2026-10-28T17:32:00Z,autopilot,TbNdSm5,Immm,14,unstable,0.9734,skipped,False,,,,
-5046,2026-10-28T17:42:40Z,autopilot,La2In3Bi,Amm2,12,rock solid,-0.5402,new composition,True,pending,,,
+5046,2026-10-28T17:42:40Z,autopilot,La2In3Bi,Amm2,12,rock solid,-0.5402,new composition,True,done,0.1533,,
 5047,2026-10-28T18:04:01Z,autopilot,NbInCl,P4mm,3,plausible,-0.1224,known composition,False,,,,
 5048,2026-10-28T18:14:16Z,autopilot,ZrS,P6_3mc,4,rock solid,-1.4501,known,False,,,,
 5049,2026-10-28T18:26:02Z,autopilot,RbAgSn3P5,P-1,20,plausible,-0.1132,new composition,True,pending,,,
@@ -5056,7 +5056,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5055,2026-10-28T19:25:44Z,autopilot,In2Br,P4/mmm,3,unstable,2.2332,skipped,False,,,,
 5056,2026-10-28T19:36:56Z,autopilot,K2Ca4P,I4/mmm,14,plausible,-0.2171,new composition,True,pending,,,
 5057,2026-10-28T19:47:55Z,autopilot,CsO5,P6/mmm,6,unstable,0.9942,skipped,False,,,,
-5058,2026-10-28T19:59:31Z,autopilot,LiZr5Ga6,Immm,24,plausible,-0.464,new composition,True,pending,,,
+5058,2026-10-28T19:59:31Z,autopilot,LiZr5Ga6,Immm,24,plausible,-0.464,new composition,True,done,0.1363,,
 5059,2026-10-28T20:10:10Z,autopilot,Zn3Ni2Ge3O,P-62m,9,borderline,0.0165,skipped,False,,,,
 5060,2026-10-28T20:21:12Z,autopilot,Ca2V3H2,P-3m1,7,unstable,0.3562,skipped,False,,,,
 5061,2026-10-28T20:31:39Z,autopilot,Pd3Cl2,Pmm2,5,borderline,-0.0301,skipped,False,,,,
@@ -5158,7 +5158,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5157,2026-10-29T20:25:40Z,autopilot,K3CaAc2O6,C2/m,24,rock solid,-2.4629,known,False,,,,
 5158,2026-10-29T20:36:32Z,autopilot,FeCuAs3Pb,Pmm2,6,unstable,0.0928,skipped,False,,,,
 5159,2026-10-29T20:47:08Z,autopilot,MgVCl2,P4mm,4,rock solid,-0.7881,known composition,False,,,,
-5160,2026-10-29T20:58:19Z,autopilot,Zr3Zn2AuSe2,P3m1,8,rock solid,-0.5897,new composition,True,pending,,,
+5160,2026-10-29T20:58:19Z,autopilot,Zr3Zn2AuSe2,P3m1,8,rock solid,-0.5897,new composition,True,done,0.3027,,
 5161,2026-10-29T21:09:50Z,autopilot,Ga3Fe2H3,Cm,16,borderline,0.0072,skipped,False,,,,
 5162,2026-10-29T21:20:14Z,autopilot,Y2CoCl,P4/mmm,4,rock solid,-0.7225,known composition,False,,,,
 5163,2026-10-29T21:30:31Z,autopilot,NaAs,P4/mmm,2,plausible,-0.1363,known composition,False,,,,
@@ -5204,7 +5204,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5203,2026-10-30T05:49:26Z,autopilot,La2NdDyEr4,C2/m,32,borderline,0.007,skipped,False,,,,
 5204,2026-10-30T05:59:34Z,autopilot,Tb4Er8Sc,Pm-3m,13,unstable,0.507,skipped,False,,,,
 5205,2026-10-30T12:00:16Z,autopilot,YGa3I5,P-62m,9,rock solid,-0.6586,known composition,False,,,,
-5206,2026-10-30T12:10:49Z,autopilot,Y3Sn2(GeB2)2,Immm,22,rock solid,-0.5258,new composition,True,pending,,,
+5206,2026-10-30T12:10:49Z,autopilot,Y3Sn2(GeB2)2,Immm,22,rock solid,-0.5258,new composition,True,done,0.4441,,
 5207,2026-10-30T12:20:58Z,autopilot,AcCe2ErAs4,P2/m,8,rock solid,-1.4157,known,False,,,,
 5208,2026-10-30T12:32:20Z,autopilot,Be2Ag3O2,C2/m,14,rock solid,-0.9826,new composition,True,done,0.6699,,
 5209,2026-10-30T12:43:07Z,autopilot,InO2,I4/mmm,6,rock solid,-0.7197,known composition,False,,,,
@@ -5345,7 +5345,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5344,2026-10-31T21:03:23Z,autopilot,CaLa2Cu,Immm,8,borderline,-0.0188,skipped,False,,,,
 5345,2026-10-31T21:16:22Z,autopilot,Sr3Ca12Hg,P4/mmm,16,borderline,-0.0321,skipped,False,,,,
 5346,2026-10-31T21:28:35Z,autopilot,Y3B4,Pm-3m,7,unstable,0.5565,skipped,False,,,,
-5347,2026-10-31T21:39:31Z,autopilot,Ca3V2F,Cmmm,12,plausible,-0.4558,new composition,True,pending,,,
+5347,2026-10-31T21:39:31Z,autopilot,Ca3V2F,Cmmm,12,plausible,-0.4558,new composition,True,done,0.6223,,
 5348,2026-10-31T21:49:51Z,autopilot,Ba3LiSi2,P-6m2,6,borderline,-0.086,skipped,False,,,,
 5349,2026-10-31T22:00:31Z,autopilot,Rb3Se2,P4/mbm,10,rock solid,-0.9464,known composition,False,,,,
 5350,2026-10-31T22:11:03Z,autopilot,K2Hf3Ag,P-3m1,6,unstable,0.7601,skipped,False,,,,
@@ -5424,7 +5424,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5423,2026-11-01T21:32:26Z,autopilot,TbHo2Ni,R3m,12,plausible,-0.1114,known,False,,,,
 5424,2026-11-01T21:43:52Z,autopilot,HfNi2Ge3,Pmc2_1,12,plausible,-0.3498,new composition,True,pending,,,
 5425,2026-11-01T21:54:45Z,autopilot,Rb2BaTlCl,P4/mmm,5,plausible,-0.3886,new composition,True,pending,,,
-5426,2026-11-01T22:07:53Z,autopilot,Cs2Hg3O4,Immm,18,rock solid,-0.7975,new composition,True,done,0.0158,,
+5426,2026-11-01T22:07:53Z,autopilot,Cs2Hg3O4,Immm,18,rock solid,-0.7975,new composition,True,done,0.0158,queued,
 5427,2026-11-01T22:20:24Z,autopilot,Na2TlAu,Pmma,8,plausible,-0.2127,known composition,False,,,,
 5428,2026-11-01T22:31:28Z,autopilot,Na2Cu2Ge,P4/mbm,10,unstable,0.0733,skipped,False,,,,
 5429,2026-11-01T22:42:48Z,autopilot,LiMg2Sc,R-3m,12,borderline,0.0167,skipped,False,,,,
@@ -5469,7 +5469,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5468,2026-11-02T14:24:37Z,autopilot,Pr4SnPbO,Cmcm,28,rock solid,-1.2741,known,False,,,,
 5469,2026-11-02T14:38:20Z,autopilot,TiCl3,P6/mmm,8,rock solid,-1.4247,known,False,,,,
 5470,2026-11-02T14:53:02Z,autopilot,CaTbEuTl,F-43m,16,borderline,-0.0945,skipped,False,,,,
-5471,2026-11-02T15:09:21Z,autopilot,Cd(ReS4)2,P-3m1,11,rock solid,-0.5344,new composition,True,pending,,,
+5471,2026-11-02T15:09:21Z,autopilot,Cd(ReS4)2,P-3m1,11,rock solid,-0.5344,new composition,True,done,0.3584,,
 5472,2026-11-02T15:21:17Z,autopilot,MgCrSb2,Immm,8,unstable,0.1326,skipped,False,,,,
 5473,2026-11-02T15:34:50Z,autopilot,Ga3Pt5,Cmmm,16,rock solid,-0.5709,known,False,,,,
 5474,2026-11-02T15:49:59Z,autopilot,Nb12P7,P6mm,19,unstable,0.6518,skipped,False,,,,
@@ -5558,7 +5558,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5557,2026-11-03T19:24:16Z,autopilot,Rb2LaTcS,P4/mmm,5,unstable,0.5921,skipped,False,,,,
 5558,2026-11-03T19:41:20Z,autopilot,Ce2SbS2,P4/mmm,5,rock solid,-1.4959,new composition,True,done,0.4289,,
 5559,2026-11-03T20:02:01Z,autopilot,Sc(CuN)2,Pmm2,5,unstable,0.2839,skipped,False,,,,
-5560,2026-11-03T20:19:14Z,autopilot,Cr6PbSe8,P-3,15,plausible,-0.4991,new composition,True,pending,,,
+5560,2026-11-03T20:19:14Z,autopilot,Cr6PbSe8,P-3,15,plausible,-0.4991,new composition,True,done,0.0904,,
 5561,2026-11-03T20:47:04Z,autopilot,MgCrS4,P2_1/c,12,rock solid,-1.0799,new composition,True,done,0.1166,,
 5562,2026-11-03T21:07:27Z,autopilot,Y4Se3S4,Pmm2,11,rock solid,-1.9075,new composition,True,done,0.222,,
 5563,2026-11-03T21:24:29Z,autopilot,Mn(CrS2)4,P-1,13,rock solid,-0.7909,known composition,False,,,,
@@ -5601,7 +5601,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5600,2026-11-04T09:01:49Z,autopilot,Cs8Cu3O8,P-1,19,rock solid,-0.9906,new composition,True,done,0.125,,
 5601,2026-11-04T10:03:04Z,autopilot,Si3Ni3Bi2,P-3m1,8,borderline,-0.0655,skipped,False,,,,
 5602,2026-11-04T10:33:35Z,autopilot,Cd6Mo,P6/mmm,7,unstable,0.7465,skipped,False,,,,
-5603,2026-11-04T10:50:50Z,autopilot,Ce2TiSi2,P4/mbm,10,rock solid,-0.5624,new composition,True,pending,,,
+5603,2026-11-04T10:50:50Z,autopilot,Ce2TiSi2,P4/mbm,10,rock solid,-0.5624,new composition,True,done,0.0865,,
 5604,2026-11-04T11:13:48Z,autopilot,Y3Ga8,Pm-3m,11,plausible,-0.2348,new composition,True,done,0.3563,,
 5605,2026-11-04T11:23:55Z,autopilot,BaTaSb5,P4/mmm,7,borderline,-0.0586,skipped,False,,,,
 5606,2026-11-04T11:44:40Z,autopilot,V3Ru13,Pmm2,16,unstable,0.5726,skipped,False,,,,
@@ -5634,7 +5634,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5633,2026-11-04T20:02:09Z,autopilot,Re2MoS4,I4/mmm,14,unstable,0.4256,skipped,False,,,,
 5634,2026-11-04T20:12:23Z,autopilot,In2Cu5,P4/mbm,14,unstable,0.232,skipped,False,,,,
 5635,2026-11-04T20:24:12Z,autopilot,SrCeTe5W2,P-1,18,plausible,-0.3659,new composition,True,pending,,,
-5636,2026-11-04T20:42:23Z,autopilot,PbWS5,P4/mmm,7,plausible,-0.4966,new composition,True,pending,,,
+5636,2026-11-04T20:42:23Z,autopilot,PbWS5,P4/mmm,7,plausible,-0.4966,new composition,True,done,0.4661,,
 5637,2026-11-04T21:24:49Z,autopilot,Nb6Cd7,P1,13,falls apart,0.5434,skipped,False,,,,
 5638,2026-11-04T21:42:44Z,autopilot,Rb5ReS6,P-1,12,rock solid,-0.9591,new composition,True,done,0.2528,,
 5639,2026-11-04T22:00:48Z,autopilot,Na3(CrS2)5,P-1,18,rock solid,-0.9955,new composition,True,done,0.1839,,
@@ -5643,7 +5643,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5642,2026-11-04T23:15:24Z,autopilot,Li2Te5,I4/mmm,14,plausible,-0.3121,known composition,False,,,,
 5643,2026-11-04T23:34:27Z,autopilot,CeTl2O3,P6_3/mcm,12,rock solid,-1.5962,new composition,True,done,0.5573,,
 5644,2026-11-04T23:44:37Z,autopilot,CrGa12,Pm-3m,13,unstable,0.4341,skipped,False,,,,
-5645,2026-11-05T00:04:04Z,autopilot,KAs3S8,P-3,12,plausible,-0.4542,new composition,True,pending,,,
+5645,2026-11-05T00:04:04Z,autopilot,KAs3S8,P-3,12,plausible,-0.4542,new composition,True,done,0.2478,,
 5646,2026-11-05T00:14:16Z,autopilot,Ca3InC2,P-3m1,6,unstable,0.4916,skipped,False,,,,
 5647,2026-11-05T00:24:26Z,autopilot,Hf7Os2,P-62m,9,borderline,-0.0795,skipped,False,,,,
 5648,2026-11-05T00:45:28Z,autopilot,FeSBr7,P1,18,unstable,5.3869,skipped,False,,,,
@@ -5655,7 +5655,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5654,2026-11-05T02:19:55Z,autopilot,Co8RuO8,P2/m,17,falls apart,0.1788,skipped,False,,,,
 5655,2026-11-05T02:51:42Z,autopilot,LaV2Pt2O5,P4/mmm,10,rock solid,-1.1733,new composition,True,done,0.7616,,
 5656,2026-11-05T03:09:44Z,autopilot,Rb(CrS2)4,P-1,13,rock solid,-0.9777,known composition,False,,,,
-5657,2026-11-05T03:30:06Z,autopilot,Ti3Si2Sn,Cmmm,12,plausible,-0.4421,new composition,True,pending,,,
+5657,2026-11-05T03:30:06Z,autopilot,Ti3Si2Sn,Cmmm,12,plausible,-0.4421,new composition,True,running,,,
 5658,2026-11-05T03:50:27Z,autopilot,Nb9Fe2,P-3m1,11,unstable,0.3831,skipped,False,,,,
 5659,2026-11-05T04:00:50Z,autopilot,Ba7Ga10,P31m,17,unstable,0.179,skipped,False,,,,
 5660,2026-11-05T04:31:21Z,autopilot,Mg12Mn,Pmmm,13,unstable,0.1483,skipped,False,,,,
@@ -5679,7 +5679,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5678,2026-11-05T09:57:05Z,autopilot,Rb3Ag3N2,Pmm2,8,falls apart,0.2629,skipped,False,,,,
 5679,2026-11-05T10:17:27Z,autopilot,Nb2In3C5,P-62m,10,unstable,0.7445,skipped,False,,,,
 5680,2026-11-05T10:27:37Z,autopilot,Ce(MgC)2,P-3m1,5,unstable,0.0869,skipped,False,,,,
-5681,2026-11-05T11:05:20Z,autopilot,SnPt2S5,Pmmn,16,rock solid,-0.5271,new composition,True,pending,,,
+5681,2026-11-05T11:05:20Z,autopilot,SnPt2S5,Pmmn,16,rock solid,-0.5271,new composition,True,done,0.2576,,
 5682,2026-11-05T11:47:48Z,autopilot,LiTaTiSb3,Pmm2,6,plausible,-0.1566,new composition,True,pending,,,
 5683,2026-11-05T11:58:01Z,autopilot,Nb8Cr,P-3m1,9,unstable,0.4056,skipped,False,,,,
 5684,2026-11-05T12:15:37Z,autopilot,Ca3CoO5,Immm,18,rock solid,-2.1211,known composition,False,,,,
@@ -5737,7 +5737,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5736,2026-11-06T03:16:45Z,autopilot,K2Ni3O4,Cm,18,borderline,0.0328,skipped,False,,,,
 5737,2026-11-06T03:36:58Z,autopilot,YAlHg,I4mm,6,plausible,-0.271,known,False,,,,
 5738,2026-11-06T03:57:35Z,autopilot,Ba(RuC)2,I4/mmm,10,unstable,0.0857,skipped,False,,,,
-5739,2026-11-06T04:14:37Z,autopilot,Cs4(CoO2)3,P-3,13,plausible,-0.4724,new composition,True,pending,,,
+5739,2026-11-06T04:14:37Z,autopilot,Cs4(CoO2)3,P-3,13,plausible,-0.4724,new composition,True,done,0.4267,,
 5740,2026-11-06T04:45:08Z,autopilot,BeRuC,P3m1,3,unstable,0.2068,skipped,False,,,,
 5741,2026-11-06T05:05:53Z,autopilot,Zr2Al3C4,C2/m,18,plausible,-0.2575,known composition,False,,,,
 5742,2026-11-06T05:33:37Z,autopilot,Co8RuSe8,P-1,17,plausible,-0.1206,known composition,False,,,,
@@ -5755,7 +5755,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5754,2026-11-06T14:47:19Z,autopilot,Mg(ReS4)2,P-1,11,rock solid,-0.7046,new composition,True,done,0.3302,,
 5755,2026-11-06T15:07:45Z,autopilot,Sn3P2Pt,P6_3/mcm,12,borderline,0.0166,skipped,False,,,,
 5756,2026-11-06T15:17:57Z,autopilot,RbAl7,Immm,16,unstable,0.1171,skipped,False,,,,
-5757,2026-11-06T15:35:00Z,autopilot,Sr3MgN3,P6_3/m,14,plausible,-0.4805,new composition,True,pending,,,
+5757,2026-11-06T15:35:00Z,autopilot,Sr3MgN3,P6_3/m,14,plausible,-0.4805,new composition,True,done,0.1584,,
 5758,2026-11-06T15:45:10Z,autopilot,B2Pb3,P-6m2,5,unstable,0.7049,skipped,False,,,,
 5759,2026-11-06T16:02:08Z,autopilot,Cs2CeSb5,P4/mmm,8,plausible,-0.4072,new composition,True,pending,,,
 5760,2026-11-06T16:12:35Z,autopilot,Ge3P2Ir,Cm,12,borderline,0.0066,skipped,False,,,,
@@ -5799,7 +5799,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5798,2026-11-07T02:33:04Z,autopilot,Cd(Se3I)2,P-1,9,plausible,-0.2503,known composition,False,,,,
 5799,2026-11-07T02:43:46Z,autopilot,IrO5,P1,6,falls apart,-0.3692,skipped,False,,,,
 5800,2026-11-07T03:01:37Z,autopilot,Nb3NiO6,P2_1/c,20,rock solid,-1.7428,new composition,True,done,0.639,,
-5801,2026-11-07T03:39:13Z,autopilot,Zr2CoC2,I4/mmm,10,rock solid,-0.5926,new composition,True,running,,,
+5801,2026-11-07T03:39:13Z,autopilot,Zr2CoC2,I4/mmm,10,rock solid,-0.5926,new composition,True,done,0.1126,,
 5802,2026-11-07T03:49:26Z,autopilot,Ce(P2Pb)2,I4/mmm,14,unstable,0.2122,skipped,False,,,,
 5803,2026-11-07T04:01:25Z,autopilot,MgScNb2Se5,P4/mmm,9,rock solid,-0.6454,new composition,True,done,0.6501,,
 5804,2026-11-07T04:11:44Z,autopilot,TlCl8,P6/mmm,9,borderline,0.0243,skipped,False,,,,
@@ -5822,3 +5822,12 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5821,2026-11-08T06:54:03Z,autopilot,Cs(SeN)4,P-1,9,unstable,0.6373,skipped,False,,,,
 5822,2026-11-08T13:11:35Z,autopilot,V2H3S5,P1,10,falls apart,-0.6952,skipped,False,,,,
 5823,2026-11-08T13:24:45Z,autopilot,Zr6VBi2,P-62m,9,plausible,-0.2528,known,False,,,,
+5824,2026-11-09T03:24:03Z,autopilot,Cs4V3F10,P6/mmm,17,rock solid,-2.2043,new composition,True,done,0.6486,,
+5825,2026-11-09T04:02:45Z,autopilot,Ca7Sc,P6mm,8,unstable,0.759,skipped,False,,,,
+5826,2026-11-09T04:31:38Z,autopilot,Ag3(BiSb)2,P-1,7,unstable,0.1083,skipped,False,,,,
+5827,2026-11-09T04:58:26Z,autopilot,NaCrTe2,P4/mmm,4,plausible,-0.2103,known composition,False,,,,
+5828,2026-11-09T05:22:41Z,autopilot,Sc3SnP3,P6_3/m,14,rock solid,-0.9477,new composition,True,done,0.407,,
+5829,2026-11-09T05:41:42Z,autopilot,LiCa2Cd3Ag4,P-4m2,10,plausible,-0.2143,new composition,True,pending,,,
+5830,2026-11-09T06:05:00Z,autopilot,Ca2Nb2S7,P-4m2,11,rock solid,-1.4045,new composition,True,done,0.3457,,
+5831,2026-11-09T06:37:27Z,autopilot,Sr8In3,Pm-3m,11,plausible,-0.1431,new composition,True,done,0.1274,,
+5832,2026-11-09T13:25:20Z,autopilot,Zr5As3Se,P6_3/mcm,18,rock solid,-0.9794,new composition,True,done,0.1737,,

structures.jsonl.gz

@@ -1,3 +1,3 @@
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-size 1414585
+oid sha256:f05a1254c1b391c30e74e9326a2a66a54a39bcc1f481e6e8b9299187d9f509ce
+size 1417864